Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:34: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 21 6 1456 795 126 Max 33 22 7 1462 814 133 Sum 1153 777 225 52533 28919 4623 bravais-lattice index = 14 lattice parameter (alat) = 7.2773 a.u. unit-cell volume = 686.6429 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.277335 celldm(2)= 1.000000 celldm(3)= 1.781615 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.781615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561288 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cl 7.00 35.45300 Cl( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1403221), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2806442), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1403221), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2806442), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1403221), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2806442), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1403221), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2806442), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1403221), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2806442), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1403221), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2806442), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1403221), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2806442), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1403221), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2806442), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1403221), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2806442), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1403221), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2806442), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 52533 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 28919 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 228, 44) NL pseudopotentials 0.24 Mb ( 114, 140) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1460) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 228, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.19 Mb ( 140, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.99026, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.90E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.0 secs total energy = -222.19322780 Ry Harris-Foulkes estimate = -222.42480389 Ry estimated scf accuracy < 0.36968302 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.6 total cpu time spent up to now is 12.0 secs total energy = -222.27617007 Ry Harris-Foulkes estimate = -222.36281633 Ry estimated scf accuracy < 0.14383498 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 5.3 total cpu time spent up to now is 14.9 secs total energy = -222.31609129 Ry Harris-Foulkes estimate = -222.32126017 Ry estimated scf accuracy < 0.01043570 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 10.2 total cpu time spent up to now is 20.1 secs total energy = -222.32024615 Ry Harris-Foulkes estimate = -222.32035529 Ry estimated scf accuracy < 0.00058376 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.62E-06, avg # of iterations = 6.8 total cpu time spent up to now is 23.3 secs total energy = -222.32037909 Ry Harris-Foulkes estimate = -222.32036432 Ry estimated scf accuracy < 0.00004253 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 4.0 total cpu time spent up to now is 26.3 secs total energy = -222.32040221 Ry Harris-Foulkes estimate = -222.32040464 Ry estimated scf accuracy < 0.00000880 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 2.1 total cpu time spent up to now is 28.3 secs total energy = -222.32040258 Ry Harris-Foulkes estimate = -222.32040332 Ry estimated scf accuracy < 0.00000125 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 31.1 secs total energy = -222.32040334 Ry Harris-Foulkes estimate = -222.32040353 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 4.2 total cpu time spent up to now is 33.8 secs total energy = -222.32040342 Ry Harris-Foulkes estimate = -222.32040343 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.3 total cpu time spent up to now is 36.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3619 PWs) bands (ev): -33.9643 -33.9643 -33.8996 -33.8996 -15.3018 -15.3018 -15.1337 -15.1337 -14.9517 -14.9517 -14.8688 -14.8688 -14.7768 -14.7768 -14.7068 -14.7068 -9.3146 -9.3146 -9.0025 -9.0025 0.5710 0.5710 2.7871 2.7871 2.8680 2.8680 2.9511 2.9511 3.1491 3.1491 3.2244 3.2244 3.5162 3.5162 3.9784 3.9784 9.3991 9.3991 9.8406 9.8406 9.8534 9.8534 10.0055 10.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1403 ( 3632 PWs) bands (ev): -33.9643 -33.9643 -33.8996 -33.8996 -15.3010 -15.3010 -15.1352 -15.1352 -14.9508 -14.9508 -14.8687 -14.8687 -14.7786 -14.7786 -14.7069 -14.7069 -9.2758 -9.2758 -9.0371 -9.0371 0.6734 0.6734 2.2583 2.2583 2.8463 2.8463 2.9244 2.9244 3.1655 3.1655 3.2511 3.2511 3.5197 3.5197 4.5075 4.5075 9.3099 9.3099 9.8684 9.8684 9.8809 9.8810 9.9556 9.9556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2806 ( 3596 PWs) bands (ev): -33.9643 -33.9643 -33.8996 -33.8996 -15.3001 -15.3001 -15.1365 -15.1365 -14.9499 -14.9499 -14.8685 -14.8685 -14.7803 -14.7803 -14.7068 -14.7068 -9.2185 -9.2185 -9.0902 -9.0902 0.8254 0.8254 1.8338 1.8338 2.8242 2.8242 2.9016 2.9016 3.1864 3.1864 3.2740 3.2740 3.5233 3.5233 4.8881 4.8881 9.2287 9.2287 9.7018 9.7018 9.8971 9.8971 9.9094 9.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3583 PWs) bands (ev): -33.9597 -33.9597 -33.9013 -33.9013 -15.3032 -15.3032 -15.1603 -15.1603 -14.9425 -14.9425 -14.8813 -14.8813 -14.7762 -14.7762 -14.7219 -14.7219 -9.2594 -9.2594 -8.9808 -8.9808 0.6901 0.6901 2.4011 2.4011 2.6666 2.6666 2.8806 2.8806 2.9160 2.9160 3.1510 3.1510 3.7444 3.7444 4.3320 4.3320 9.5459 9.5459 9.6188 9.6188 9.6980 9.6980 10.0225 10.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1403 ( 3611 PWs) bands (ev): -33.9597 -33.9597 -33.9014 -33.9014 -15.3028 -15.3028 -15.1618 -15.1618 -14.9418 -14.9418 -14.8814 -14.8814 -14.7774 -14.7774 -14.7219 -14.7219 -9.2255 -9.2255 -9.0100 -9.0100 0.7452 0.7452 2.1680 2.1680 2.5799 2.5799 2.8767 2.8767 2.9410 2.9410 3.1761 3.1761 3.7350 3.7350 4.5961 4.5961 9.5617 9.5617 9.5910 9.5910 9.7362 9.7363 10.1301 10.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2806 ( 3620 PWs) bands (ev): -33.9597 -33.9597 -33.9014 -33.9014 -15.3022 -15.3022 -15.1633 -15.1633 -14.9410 -14.9410 -14.8816 -14.8816 -14.7785 -14.7785 -14.7219 -14.7219 -9.1772 -9.1772 -9.0537 -9.0537 0.8206 0.8206 1.8937 1.8937 2.7328 2.7328 2.7594 2.7594 2.8733 2.8733 3.1956 3.1956 3.7817 3.7817 4.7938 4.7938 9.5267 9.5267 9.6059 9.6059 9.7774 9.7775 10.3420 10.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3602 PWs) bands (ev): -33.9476 -33.9476 -33.9071 -33.9071 -15.3091 -15.3091 -15.2216 -15.2216 -14.9294 -14.9294 -14.8978 -14.8978 -14.7853 -14.7853 -14.7443 -14.7443 -9.1278 -9.1278 -8.9389 -8.9389 0.9761 0.9761 1.7694 1.7694 2.0666 2.0666 2.7373 2.7373 2.9093 2.9093 3.0603 3.0603 4.0619 4.0619 4.6277 4.6277 9.5514 9.5514 9.5807 9.5807 9.7505 9.7505 9.9941 9.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1403 ( 3614 PWs) bands (ev): -33.9476 -33.9476 -33.9072 -33.9072 -15.3093 -15.3093 -15.2229 -15.2229 -14.9288 -14.9288 -14.8984 -14.8984 -14.7850 -14.7850 -14.7442 -14.7442 -9.1059 -9.1059 -8.9554 -8.9554 0.8662 0.8662 1.8123 1.8123 2.0900 2.0900 2.8353 2.8353 2.8915 2.8915 3.0838 3.0838 3.9257 3.9257 4.6102 4.6102 9.6373 9.6373 9.6445 9.6445 9.9103 9.9103 10.3588 10.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2806 ( 3630 PWs) bands (ev): -33.9476 -33.9476 -33.9072 -33.9072 -15.3094 -15.3094 -15.2243 -15.2243 -14.9282 -14.9282 -14.8990 -14.8990 -14.7847 -14.7847 -14.7441 -14.7441 -9.0769 -9.0769 -8.9789 -8.9789 0.7857 0.7857 1.6947 1.6947 2.4193 2.4193 2.7059 2.7059 2.8699 2.8699 3.0987 3.0987 3.9390 3.9390 4.5052 4.5052 9.7131 9.7131 9.7290 9.7290 10.1452 10.1452 10.6310 10.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3616 PWs) bands (ev): -33.9320 -33.9320 -33.9176 -33.9176 -15.3091 -15.3091 -15.2806 -15.2806 -14.9217 -14.9217 -14.9084 -14.9084 -14.7834 -14.7834 -14.7639 -14.7639 -8.9966 -8.9966 -8.9302 -8.9302 1.1600 1.1600 1.3188 1.3188 1.9986 1.9986 2.3916 2.3916 2.9225 2.9225 2.9719 2.9719 4.3670 4.3670 4.6072 4.6072 9.7674 9.7674 9.8739 9.8740 9.8948 9.8948 10.2231 10.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1403 ( 3621 PWs) bands (ev): -33.9320 -33.9320 -33.9176 -33.9176 -15.3098 -15.3098 -15.2816 -15.2816 -14.9215 -14.9215 -14.9087 -14.9087 -14.7826 -14.7826 -14.7635 -14.7635 -8.9876 -8.9876 -8.9333 -8.9333 0.9538 0.9538 1.2339 1.2339 2.2796 2.2796 2.6336 2.6336 2.9109 2.9109 2.9812 2.9812 4.1430 4.1430 4.4221 4.4221 9.8471 9.8471 10.1053 10.1053 10.2493 10.2494 10.3054 10.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2806 ( 3618 PWs) bands (ev): -33.9320 -33.9320 -33.9176 -33.9176 -15.3105 -15.3105 -15.2827 -15.2827 -14.9212 -14.9212 -14.9091 -14.9091 -14.7818 -14.7818 -14.7630 -14.7630 -8.9768 -8.9768 -8.9382 -8.9382 0.8260 0.8260 1.1344 1.1344 2.6606 2.6606 2.7650 2.7650 2.9068 2.9068 2.9878 2.9878 3.9684 3.9684 4.1409 4.1409 9.9391 9.9391 10.2088 10.2088 10.3714 10.3715 10.6442 10.6444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3589 PWs) bands (ev): -33.9554 -33.9554 -33.9028 -33.9028 -15.3037 -15.3037 -15.1784 -15.1784 -14.9469 -14.9469 -14.8864 -14.8864 -14.7807 -14.7807 -14.7320 -14.7320 -9.2129 -9.2129 -8.9631 -8.9631 0.8138 0.8138 2.4196 2.4196 2.4724 2.4724 2.4979 2.4979 2.9529 2.9529 3.0275 3.0275 3.8085 3.8085 4.4917 4.4917 9.4891 9.4891 9.8710 9.8710 9.9296 9.9296 10.0102 10.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1403 ( 3606 PWs) bands (ev): -33.9554 -33.9554 -33.9028 -33.9028 -15.3034 -15.3034 -15.1798 -15.1798 -14.9465 -14.9465 -14.8866 -14.8866 -14.7813 -14.7813 -14.7320 -14.7320 -9.1830 -9.1830 -8.9881 -8.9881 0.8355 0.8355 2.1455 2.1455 2.4845 2.4845 2.6912 2.6912 2.8510 2.8510 2.9857 2.9857 3.8759 3.8759 4.6143 4.6143 9.5613 9.5613 9.8680 9.8680 9.9211 9.9211 9.9986 9.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2806 ( 3614 PWs) bands (ev): -33.9554 -33.9554 -33.9029 -33.9029 -15.3030 -15.3030 -15.1811 -15.1811 -14.9461 -14.9461 -14.8867 -14.8867 -14.7818 -14.7818 -14.7321 -14.7321 -9.1412 -9.1412 -9.0248 -9.0248 0.8668 0.8668 1.9413 1.9413 2.5873 2.5873 2.6961 2.6961 2.8380 2.8380 2.8996 2.8996 3.9347 3.9347 4.7145 4.7145 9.6382 9.6382 9.8276 9.8277 9.9538 9.9538 10.4335 10.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3610 PWs) bands (ev): -33.9442 -33.9442 -33.9077 -33.9077 -15.3074 -15.3074 -15.2266 -15.2266 -14.9561 -14.9561 -14.8855 -14.8855 -14.8015 -14.8015 -14.7450 -14.7450 -9.1012 -9.1012 -8.9303 -8.9303 1.1106 1.1106 1.8527 1.8527 2.0487 2.0487 2.5630 2.5630 2.8277 2.8277 2.8894 2.8894 3.9716 3.9716 4.6013 4.6013 9.6691 9.6691 9.6758 9.6758 9.9081 9.9081 10.1218 10.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1403 ( 3610 PWs) bands (ev): -33.9442 -33.9442 -33.9078 -33.9078 -15.3076 -15.3076 -15.2277 -15.2277 -14.9562 -14.9562 -14.8856 -14.8856 -14.8011 -14.8011 -14.7450 -14.7450 -9.0811 -9.0811 -8.9448 -8.9448 1.0042 1.0042 1.8563 1.8563 2.1166 2.1166 2.6059 2.6059 2.7831 2.7831 2.9107 2.9107 3.9645 3.9645 4.5506 4.5506 9.6768 9.6768 9.9509 9.9509 10.0276 10.0276 10.4242 10.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2806 ( 3614 PWs) bands (ev): -33.9442 -33.9442 -33.9078 -33.9078 -15.3077 -15.3077 -15.2288 -15.2288 -14.9563 -14.9563 -14.8857 -14.8857 -14.8007 -14.8007 -14.7449 -14.7449 -9.0546 -9.0546 -8.9658 -8.9658 0.9245 0.9245 1.7566 1.7566 2.4239 2.4239 2.4696 2.4696 2.7919 2.7919 2.8759 2.8759 4.0117 4.0117 4.4645 4.4645 9.7478 9.7478 10.0652 10.0652 10.3209 10.3209 10.5241 10.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3623 PWs) bands (ev): -33.9300 -33.9300 -33.9169 -33.9169 -15.3094 -15.3094 -15.2754 -15.2754 -14.9599 -14.9599 -14.8804 -14.8804 -14.8146 -14.8146 -14.7560 -14.7560 -8.9879 -8.9879 -8.9273 -8.9273 1.2869 1.2869 1.4272 1.4272 2.0360 2.0360 2.4385 2.4385 2.7186 2.7186 2.7850 2.7850 4.2191 4.2191 4.4765 4.4765 9.7658 9.7658 9.9404 9.9404 10.0076 10.0076 10.4138 10.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1403 ( 3620 PWs) bands (ev): -33.9300 -33.9300 -33.9169 -33.9169 -15.3099 -15.3099 -15.2762 -15.2762 -14.9601 -14.9601 -14.8805 -14.8805 -14.8140 -14.8140 -14.7556 -14.7556 -8.9792 -8.9792 -8.9300 -8.9300 1.1037 1.1037 1.3455 1.3455 2.2726 2.2726 2.6035 2.6035 2.7165 2.7165 2.7933 2.7933 4.0949 4.0949 4.3386 4.3386 9.8594 9.8595 10.1162 10.1162 10.3174 10.3174 10.4800 10.4800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2806 ( 3622 PWs) bands (ev): -33.9299 -33.9299 -33.9169 -33.9169 -15.3106 -15.3106 -15.2770 -15.2770 -14.9603 -14.9603 -14.8806 -14.8806 -14.8134 -14.8134 -14.7551 -14.7551 -8.9687 -8.9687 -8.9346 -8.9346 0.9858 0.9858 1.2550 1.2550 2.5634 2.5634 2.6443 2.6443 2.7327 2.7327 2.8164 2.8164 4.0065 4.0065 4.1516 4.1516 9.9261 9.9261 10.2177 10.2178 10.5463 10.5463 10.8049 10.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3627 PWs) bands (ev): -33.9355 -33.9355 -33.9102 -33.9102 -15.3077 -15.3077 -15.2470 -15.2470 -14.9847 -14.9847 -14.8756 -14.8756 -14.8316 -14.8316 -14.7520 -14.7520 -9.0361 -9.0361 -8.9165 -8.9165 1.4132 1.4132 1.9113 1.9113 1.9857 1.9857 2.2305 2.2305 2.5667 2.5667 2.8366 2.8366 3.8308 3.8308 4.4317 4.4317 9.4817 9.4817 10.0188 10.0188 10.1983 10.1983 10.6439 10.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1403 ( 3622 PWs) bands (ev): -33.9355 -33.9355 -33.9102 -33.9102 -15.3078 -15.3078 -15.2476 -15.2476 -14.9852 -14.9852 -14.8756 -14.8756 -14.8312 -14.8312 -14.7519 -14.7519 -9.0211 -9.0211 -8.9256 -8.9256 1.3148 1.3148 1.8663 1.8663 1.9815 1.9815 2.4225 2.4225 2.4511 2.4511 2.8316 2.8316 3.9280 3.9280 4.3647 4.3647 9.6638 9.6638 10.1743 10.1743 10.5043 10.5043 10.6527 10.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2806 ( 3618 PWs) bands (ev): -33.9354 -33.9354 -33.9103 -33.9103 -15.3080 -15.3080 -15.2483 -15.2483 -14.9857 -14.9857 -14.8756 -14.8756 -14.8308 -14.8308 -14.7517 -14.7517 -9.0016 -9.0016 -8.9393 -8.9393 1.2342 1.2342 1.7936 1.7936 2.0996 2.0996 2.2537 2.2537 2.6219 2.6219 2.8030 2.8030 4.0157 4.0157 4.2950 4.2950 9.8795 9.8795 10.2897 10.2897 10.6634 10.6635 10.9826 11.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3620 PWs) bands (ev): -33.9249 -33.9249 -33.9158 -33.9158 -15.3105 -15.3105 -15.2747 -15.2747 -14.9888 -14.9888 -14.8782 -14.8782 -14.8426 -14.8426 -14.7632 -14.7632 -8.9661 -8.9661 -8.9231 -8.9231 1.5248 1.5248 1.6281 1.6281 2.1733 2.1733 2.3543 2.3543 2.4542 2.4542 2.5863 2.5863 3.8994 3.8994 4.1494 4.1494 9.5785 9.5785 9.8974 9.8974 10.6281 10.6281 10.9276 10.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1403 ( 3626 PWs) bands (ev): -33.9249 -33.9249 -33.9158 -33.9158 -15.3109 -15.3109 -15.2750 -15.2750 -14.9893 -14.9893 -14.8779 -14.8779 -14.8429 -14.8429 -14.7630 -14.7630 -8.9588 -8.9588 -8.9244 -8.9244 1.4573 1.4573 1.5848 1.5848 2.1019 2.1019 2.3365 2.3365 2.5333 2.5333 2.6717 2.6717 3.9316 3.9316 4.1091 4.1091 9.8120 9.8120 10.1434 10.1434 10.7016 10.7016 10.9592 10.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2806 ( 3622 PWs) bands (ev): -33.9248 -33.9248 -33.9158 -33.9158 -15.3112 -15.3112 -15.2753 -15.2753 -14.9898 -14.9898 -14.8776 -14.8776 -14.8432 -14.8432 -14.7627 -14.7627 -8.9498 -8.9498 -8.9273 -8.9273 1.3948 1.3948 1.5357 1.5357 2.1209 2.1209 2.2467 2.2467 2.6424 2.6424 2.7034 2.7034 3.9735 3.9735 4.0694 4.0694 10.0710 10.0710 10.2516 10.2516 11.0104 11.0104 11.0323 11.0323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3611 PWs) bands (ev): -33.9195 -33.9195 -33.9162 -33.9162 -15.3100 -15.3100 -15.2902 -15.2902 -14.9802 -14.9802 -14.9202 -14.9202 -14.8236 -14.8236 -14.7826 -14.7826 -8.9420 -8.9420 -8.9263 -8.9263 1.5991 1.5991 1.6424 1.6424 2.2565 2.2565 2.3146 2.3146 2.4550 2.4550 2.6383 2.6383 3.6987 3.6987 3.8200 3.8200 9.4486 9.4486 9.5918 9.5918 11.3180 11.3181 11.4469 11.4469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1403 ( 3610 PWs) bands (ev): -33.9195 -33.9195 -33.9162 -33.9162 -15.3101 -15.3101 -15.2902 -15.2902 -14.9806 -14.9806 -14.9201 -14.9201 -14.8240 -14.8240 -14.7826 -14.7826 -8.9374 -8.9374 -8.9250 -8.9250 1.6365 1.6365 1.6953 1.6953 2.0474 2.0474 2.1924 2.1924 2.5458 2.5458 2.6005 2.6005 3.8008 3.8008 3.8712 3.8712 9.7821 9.7821 9.9313 9.9313 11.2671 11.2672 11.4378 11.4379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2806 ( 3634 PWs) bands (ev): -33.9195 -33.9195 -33.9163 -33.9163 -15.3103 -15.3103 -15.2902 -15.2902 -14.9812 -14.9812 -14.9200 -14.9200 -14.8244 -14.8244 -14.7828 -14.7828 -8.9320 -8.9320 -8.9243 -8.9243 1.7097 1.7097 1.7803 1.7803 1.8723 1.8723 2.0448 2.0448 2.5546 2.5546 2.5753 2.5753 3.8943 3.8943 3.9281 3.9281 10.2505 10.2505 10.3090 10.3090 11.3053 11.3053 11.3709 11.3710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7909 ev ! total energy = -222.32040343 Ry Harris-Foulkes estimate = -222.32040343 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.03115147 Ry hartree contribution = 49.00549567 Ry xc contribution = -47.72546209 Ry ewald contribution = -148.56928554 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaHCl.save init_run : 0.80s CPU 0.98s WALL ( 1 calls) electrons : 31.78s CPU 33.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.67s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.23s CPU 28.83s WALL ( 11 calls) sum_band : 3.82s CPU 3.86s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.72s CPU 0.74s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 690 calls) cegterg : 25.76s CPU 26.18s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.36s WALL ( 330 calls) addusdens : 0.42s CPU 0.43s WALL ( 11 calls) Called by *egterg: h_psi : 11.92s CPU 12.15s WALL ( 2057 calls) s_psi : 1.12s CPU 1.13s WALL ( 2057 calls) g_psi : 0.04s CPU 0.04s WALL ( 1697 calls) cdiaghg : 10.73s CPU 10.88s WALL ( 1997 calls) cegterg:over : 0.86s CPU 0.81s WALL ( 1697 calls) cegterg:upda : 0.75s CPU 0.79s WALL ( 1697 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 331 calls) cdiaghg:chol : 0.56s CPU 0.61s WALL ( 1997 calls) cdiaghg:inve : 0.34s CPU 0.35s WALL ( 1997 calls) cdiaghg:para : 0.59s CPU 0.64s WALL ( 3994 calls) Called by h_psi: h_psi:vloc : 9.31s CPU 9.60s WALL ( 2057 calls) h_psi:vnl : 2.57s CPU 2.51s WALL ( 2057 calls) add_vuspsi : 1.42s CPU 1.33s WALL ( 2057 calls) General routines calbec : 1.45s CPU 1.48s WALL ( 2387 calls) fft : 0.08s CPU 0.06s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 10.17s CPU 10.46s WALL ( 206792 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 5.46s CPU 5.55s WALL ( 207215 calls) PWSCF : 35.44s CPU 39.95s WALL This run was terminated on: 16:34:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=